ChemicalBook--->CAS DataBase List--->666848-11-9

666848-11-9

666848-11-9 Structure

666848-11-9 Structure
IdentificationBack Directory
[Name]

5'-O-(TERT-BUTYLDIMETHYLSILYL)-5-IODO-2'-DEOXYCYTIDINE
[CAS]

666848-11-9
[Synonyms]

5-TBDMS-5-I-2-dC
5′-O-TBS IODO DC
5'-O-TBS 5-iodo dC
5'-TBDMS-5-Iodo-2'-dC
5'-O-TBS-5-iodo-2'-deoxycytidine
5'-O-TBDMS-5-Iodo-2'-DeoxyCytidine
5'-O-TBDMSoxy-5-iodo-2'-deoxycytidine
5'-O-TBDMS-5-Iodo-2'-DeoxyCytidine, >98%
5'-O-tert-Butylmethylsilyl-5-iodo-2'-deoxycytidine
5'-O-tert-Butylmethylsilyl-2'-deoxy-5-iodocytidine
5'-O-tert-Butyldimethylsilyl-2'-deoxy-5-iodocytidine
5'-O-(TERT-BUTYLDIMETHYLSILYL)-5-IODO-2'-DEOXYCYTIDINE
2'-Deoxy-5'-O-[(tert-butyl)dimethylsilyl]-5-iodocytidine
2'-Deoxy-5'-O-[(1,1-dimethylethyl)dimethylsilyl]-5-iodocytidine
Cytidine, 2'-deoxy-5'-O-[(1,1-dimethylethyl)dimethylsilyl]-5-iodo-
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
4-Amino-1-((2R,4S,5R)-5-(((tert-butyldimethylsilyl)oxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H)-one
[Molecular Formula]

C15H26IN3O4Si
[MDL Number]

MFCD09264239
[MOL File]

666848-11-9.mol
[Molecular Weight]

467.37
Chemical PropertiesBack Directory
[Boiling point ]

485.7±55.0 °C(Predicted)
[density ]

1.58±0.1 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[pka]

14.02±0.60(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C15H26IN3O4Si/c1-15(2,3)24(4,5)22-8-11-10(20)6-12(23-11)19-7-9(16)13(17)18-14(19)21/h7,10-12,20H,6,8H2,1-5H3,(H2,17,18,21)/t10-,11+,12+/m0/s1
[InChIKey]

GKUIXIRTAVPIGD-QJPTWQEYSA-N
[SMILES]

O([Si](C(C)(C)C)(C)C)C[C@H]1O[C@@H](N2C=C(I)C(N)=NC2=O)C[C@@H]1O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

5'-O-(TERT-BUTYLDIMETHYLSILYL)-5-IODO-2'-DEOXYCYTIDINE(666848-11-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-Iodo-2'-deoxycytidine

611-53-0

5'-O-(TERT-BUTYLDIMETHYLSILYL)-5-IODO-2'-DEOXYCYTIDINE

666848-11-9

GENERAL STEPS: To a solution of 5-iodo-2'-deoxycytidine (2.2 g, 6.23 mmol) in anhydrous DMF (130 mL) was added imidazole (467 mg, 6.85 mmol). The reaction mixture was cooled to 0 °C and tert-butyldimethylsilyl chloride (TBDMSCl) (1.33 g, 6.85 mmol) was added slowly over 5 min. The reaction mixture was stirred at room temperature for 18 h and then concentrated under reduced pressure to remove volatiles. The residue was purified by fast column chromatography on silica gel with EtOAc:MeOH as eluent (95:5 to 90:10) to afford the target product 4-amino-1-((2R,4S,5R)-5-(((tert-butyldimethylsilyl)oxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H)-one (2.10 g, 72% yield) and unreacted feedstock (490 mg). The products were characterized as follows: 1H NMR (d6-DMSO) δ 0.11 (s, 3H, CH3), 0.12 (s, 3H, CH3), 0.89 (s, 9H, 3×CH3), 1.90 (ddd, J = 13.2, 7.7, 5.7 Hz, 1H, H-2'), 2.18 (ddd, J = 13.2, 5.7, 2.3 Hz, 1H, H-2'), 3.72 (ddd, J = 11.5, 3.6 Hz, 1H, H-5'), 3.80 (ddd, J = 11.5, 2.8 Hz, 1H, H-5'), 3.86-3.89 (m, 1H, H-4'), 4.14-4.18 (m, 1H, H-3'), 5.22 (ddd, J = 4.1 Hz, 1H, OH), 6.14-4.18 (m, 1H, H-3'), 5.22 (ddd, J = 4.1 Hz, 1H 1H, OH), 6.09 (dd, J = 7.8, 5.8 Hz, 1H, H-1'), 6.60 (br s, 1H, NH), 7.81 (br s, 1H, NH), 7.94 (s, 1H, H-6); MS (ES): m/z (%) (M + H)+ 468 (90%).

[References]

[1] Patent: EP2607369, 2015, B1. Location in patent: Paragraph 0183
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